2-[1-(4-chlorophenyl)-5-oxo-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(oxan-4-yl)acetamide

• ChemBase编号: 730091
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: n1(c(=O)n(nc1CCC)c1ccc(cc1)Cl)CC(=O)NC1CCOCC1
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)NC1CCOCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4O3/c1-2-3-16-21-23(15-6-4-13(19)5-7-15)18(25)22(16)12-17(24)20-14-8-10-26-11-9-14/h4-7,14H,2-3,8-12H2,1H3,(H,20,24)
• InChIKey: DITZVJWFYUVIBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chlorophenyl)-5-oxo-3-propyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(oxan-4-yl)acetamide
• IUPAC传统名: 2-[1-(4-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]-N-(oxan-4-yl)acetamide
• 别名: 2-[1-(4-chlorophenyl)-5-oxo-3-propyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-(tetrahydro-2H-pyran-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.452974
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.150504
• LogD (pH = 7.4): 2.150504
• Log P: 2.150504
• 摩尔折射率: 98.0483 cm^3
• 极化性: 37.857803 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.11
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 6